[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate

C22H18F3N2O3S- — CID 174733775

IUPAC[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate
SMILESCc1ccc(-c2cc(CS(=O)[O-])cc(C(=O)NCc3ccc(C(F)(F)F)nc3)c2)cc1
InChIInChI=1S/C22H19F3N2O3S/c1-14-2-5-17(6-3-14)18-8-16(13-31(29)30)9-19(10-18)21(28)27-12-15-4-7-20(26-11-15)22(23,24)25/h2-11H,12-13H2,1H3,(H,27,28)(H,29,30)/p-1
InChIKeyCMZNRLDXEHBZNU-UHFFFAOYSA-M
MW447.46 g/mol
LogP4.38
Rot. Bonds6

About [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate

[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate (PubChem CID 174733775) has the molecular formula C22H18F3N2O3S- and a molecular weight of 447.46 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate
PubChem CID174733775
Molecular FormulaC22H18F3N2O3S-
Molecular Weight447.46 g/mol
Exact Mass447.10
IUPAC Name[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate
SMILESCc1ccc(-c2cc(CS(=O)[O-])cc(C(=O)NCc3ccc(C(F)(F)F)nc3)c2)cc1
InChIInChI=1S/C22H19F3N2O3S/c1-14-2-5-17(6-3-14)18-8-16(13-31(29)30)9-19(10-18)21(28)27-12-15-4-7-20(26-11-15)22(23,24)25/h2-11H,12-13H2,1H3,(H,27,28)(H,29,30)/p-1
InChIKeyCMZNRLDXEHBZNU-UHFFFAOYSA-M
XLogP4.38
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-methyl-2-pyridinyl)-5-methylsulfanyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 162600667
4-(methylamino)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 71197021
3-N,3-N-dimethyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,3-dicarboxamide
CID 58188040
3-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 176501294
[3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride
CID 174768199
3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143959958
3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 42632886
3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 45137636
3-(2-cyanophenyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide
CID 161025112
3-(2-methoxyethoxy)-5-(4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]benzamide
CID 58188149
methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium
CID 91550432
3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-pyridin-4-ylbenzamide
CID 45136907

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate?
The IUPAC name of [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate (CID 174733775) is [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate.
What is the SMILES notation for [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate?
The canonical SMILES for [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate is Cc1ccc(-c2cc(CS(=O)[O-])cc(C(=O)NCc3ccc(C(F)(F)F)nc3)c2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate?
The InChIKey is CMZNRLDXEHBZNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19F3N2O3S/c1-14-2-5-17(6-3-14)18-8-16(13-31(29)30)9-19(10-18)21(28)27-12-15-4-7-20(26-11-15)22(23,24)25/h2-11H,12-13H2,1H3,(H,27,28)(H,29,30)/p-1.
What are the key properties of [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate?
[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate has a molecular weight of 447.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate is sourced from PubChem (CID 174733775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).